diff --git a/pkgs/development/python-modules/rmsd/default.nix b/pkgs/development/python-modules/rmsd/default.nix
index ed15670354ed..6a3664440a78 100644
--- a/pkgs/development/python-modules/rmsd/default.nix
+++ b/pkgs/development/python-modules/rmsd/default.nix
@@ -2,23 +2,33 @@
   buildPythonPackage,
   lib,
   fetchPypi,
+  numpy,
   scipy,
+  setuptools,
+  pytestCheckHook,
 }:
 
 buildPythonPackage rec {
   pname = "rmsd";
-  version = "1.6.2";
-  format = "setuptools";
-
-  propagatedBuildInputs = [ scipy ];
+  version = "1.6.4";
+  pyproject = true;
 
   src = fetchPypi {
     inherit pname version;
-    hash = "sha256-E5QIJRqYivSeMxdSOGNt0sbJ6ExHcyLRZ91X6saduto=";
+    hash = "sha256-dhLsFGts45PitSVZxXw5FND3EOeHHWYrH8PZJEYoq+M=";
   };
 
+  build-system = [ setuptools ];
+
+  dependencies = [
+    numpy
+    scipy
+  ];
+
   pythonImportsCheck = [ "rmsd" ];
 
+  nativeCheckInputs = [ pytestCheckHook ];
+
   meta = with lib; {
     description = "Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates";
     mainProgram = "calculate_rmsd";